CID 44630271

2,8-dichlorocyclooctanone

Structural Information

Molecular Formula

C₈H₁₂Cl₂O

SMILES

C1CCC(C(=O)C(CC1)Cl)Cl

InChI

InChI=1S/C8H12Cl2O/c9-6-4-2-1-3-5-7(10)8(6)11/h6-7H,1-5H2

InChIKey

COOPJLNDURVHCV-UHFFFAOYSA-N

Compound name

2,8-dichlorocyclooctan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 194.02652 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	195.03380	150.8
[M+Na]+	217.01574	156.1
[M-H]-	193.01924	152.2
[M+NH4]+	212.06034	160.2
[M+K]+	232.98968	155.1
[M+H-H2O]+	177.02378	148.2
[M+HCOO]-	239.02472	155.7
[M+CH3COO]-	253.04037	221.4
[M+Na-2H]-	215.00119	150.0
[M]+	194.02597	149.9
[M]-	194.02707	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe